4-methyloct-4-enedial

C9H14O2 — CID 123373259

IUPAC4-methyloct-4-enedial
SMILESCC(=CCCC=O)CCC=O
InChIInChI=1S/C9H14O2/c1-9(6-4-8-11)5-2-3-7-10/h5,7-8H,2-4,6H2,1H3
InChIKeySWGWCTVBPXSCMR-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.89
Rot. Bonds6

About 4-methyloct-4-enedial

4-methyloct-4-enedial (PubChem CID 123373259) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 4-methyloct-4-enedial.

Molecular Properties

Compound Name4-methyloct-4-enedial
PubChem CID123373259
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name4-methyloct-4-enedial
SMILESCC(=CCCC=O)CCC=O
InChIInChI=1S/C9H14O2/c1-9(6-4-8-11)5-2-3-7-10/h5,7-8H,2-4,6H2,1H3
InChIKeySWGWCTVBPXSCMR-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(+-)-2,6-Dimethyl-5-heptenal
CID 61016
2-Ethyl-3-propylacrolein
CID 5354264
2-Ethylidenehexanal
CID 5463946
5-Decenal, (5Z)-
CID 13940628
2-Ethyl-2-heptenal
CID 6435838
Isocitral
CID 6428928
2-Ethyl-3-propylacrolein, (Z)-
CID 10997035
Oct-6-enal
CID 62220
5,9-Dimethyl-4,8-decadienal
CID 101854
5-Octenal, (5E)-
CID 5283327
cis-5-Octenal
CID 6435869
6-Octenal, (6E)-
CID 5283328

Frequently Asked Questions

What is the IUPAC name of 4-methyloct-4-enedial?
The IUPAC name of 4-methyloct-4-enedial (CID 123373259) is 4-methyloct-4-enedial.
What is the SMILES notation for 4-methyloct-4-enedial?
The canonical SMILES for 4-methyloct-4-enedial is CC(=CCCC=O)CCC=O.
What is the InChIKey of 4-methyloct-4-enedial?
The InChIKey is SWGWCTVBPXSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(6-4-8-11)5-2-3-7-10/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 4-methyloct-4-enedial?
4-methyloct-4-enedial has a molecular weight of 154.21 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloct-4-enedial is sourced from PubChem (CID 123373259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).